(2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde

C29H31ClF2O6 — CID 144812984

About (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde

(2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde (PubChem CID 144812984) has the molecular formula C29H31ClF2O6 and a molecular weight of 549.01 g/mol. Its IUPAC name is (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde
• PubChem CID: 144812984
• Molecular Formula: C29H31ClF2O6
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.18
• IUPAC Name: (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde
• SMILES: COc1ccc(CC2=CC([C@@]3(OC)C[C@@H](OCc4ccccc4)C[C@@](C=O)(CO)O3)CC=C2Cl)c(F)c1F
• InChI: InChI=1S/C29H31ClF2O6/c1-35-25-11-8-20(26(31)27(25)32)12-21-13-22(9-10-24(21)30)29(36-2)15-23(14-28(17-33,18-34)38-29)37-16-19-6-4-3-5-7-19/h3-8,10-11,13,17,22-23,34H,9,12,14-16,18H2,1-2H3/t22?,23-,28+,29+/m0/s1
• InChIKey: VOKPIINCYVFYSW-DIFGGTTFSA-N
• XLogP: 5.25
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde?

The IUPAC name of (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde (CID 144812984) is (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde.

What is the SMILES notation for (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde?

The canonical SMILES for (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde is COc1ccc(CC2=CC([C@@]3(OC)C[C@@H](OCc4ccccc4)C[C@@](C=O)(CO)O3)CC=C2Cl)c(F)c1F.

What is the InChIKey of (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde?

The InChIKey is VOKPIINCYVFYSW-DIFGGTTFSA-N. The full InChI is InChI=1S/C29H31ClF2O6/c1-35-25-11-8-20(26(31)27(25)32)12-21-13-22(9-10-24(21)30)29(36-2)15-23(14-28(17-33,18-34)38-29)37-16-19-6-4-3-5-7-19/h3-8,10-11,13,17,22-23,34H,9,12,14-16,18H2,1-2H3/t22?,23-,28+,29+/m0/s1.

What are the key properties of (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde?

(2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde has a molecular weight of 549.01 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6R)-6-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-2-carbaldehyde is sourced from PubChem (CID 144812984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).